Program POST-PROC v.4.1CVS starts ... Today is 26Feb2009 at 17: 7:30 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Check: negative/imaginary core charge= -0.000002 0.000000 ===== INPUT FILE containing the left lead ===== GEOMETRY: lattice parameter (a_0) = 4.5700 a.u. the volume = 134.9578 (a.u.)^3 the cross section = 20.8849 (a.u.)^2 l of the unit cell = 1.4140 (a_0) number of atoms/cell = 2 number of atomic types = 1 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( 0.0000 1.0000 0.0000 ) a(3) = ( 0.0000 0.0000 1.4140 ) Cartesian axes site n. atom positions (a_0 units) 1 Ni tau( 1)=( 0.0000 0.0000 1.4140 ) 2 Ni tau( 2)=( 0.5000 0.5000 0.7070 ) nr1s = 15 nr2s = 15 nr3s = 24 nrx1s = 15 nrx2s = 15 nrx3s = 24 nr1 = 24 nr2 = 24 nr3 = 36 nrx1 = 24 nrx2 = 24 nrx3 = 36 _______________________________ Radii of nonlocal spheres: type ibeta ang. mom. radius (a_0 units) Ni 1 0 0.6067 Ni 2 0 0.6067 Ni 3 1 0.6067 Ni 4 1 0.6067 Ni 5 2 0.6067 Ni 6 2 0.6067 ----- General information ----- ----- Complex band structure calculation ----- LSDA calculations, spin index = 2 nrx = 15 nry = 15 nz1 = 3 energy0 = 1.0E+00 denergy = -2.0E-01 nenergy = 30 ecut2d = 2.5E+01 ewind = 3.0E+00 epsproj = 1.0E-04 number of k_|| points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ----- Information about left lead ----- nocros = 18 noins = 18 norb = 54 norbf = 54 nrz = 24 iorb type ibeta ang. mom. m position (a_0) 1 1 1 0 1 taunew( 1)=( 0.0000 0.0000 0.0000) 2 1 2 0 1 taunew( 2)=( 0.0000 0.0000 0.0000) 3 1 3 1 1 taunew( 3)=( 0.0000 0.0000 0.0000) 4 1 3 1 2 taunew( 4)=( 0.0000 0.0000 0.0000) 5 1 3 1 3 taunew( 5)=( 0.0000 0.0000 0.0000) 6 1 4 1 1 taunew( 6)=( 0.0000 0.0000 0.0000) 7 1 4 1 2 taunew( 7)=( 0.0000 0.0000 0.0000) 8 1 4 1 3 taunew( 8)=( 0.0000 0.0000 0.0000) 9 1 5 2 1 taunew( 9)=( 0.0000 0.0000 0.0000) 10 1 5 2 2 taunew( 10)=( 0.0000 0.0000 0.0000) 11 1 5 2 3 taunew( 11)=( 0.0000 0.0000 0.0000) 12 1 5 2 4 taunew( 12)=( 0.0000 0.0000 0.0000) 13 1 5 2 5 taunew( 13)=( 0.0000 0.0000 0.0000) 14 1 6 2 1 taunew( 14)=( 0.0000 0.0000 0.0000) 15 1 6 2 2 taunew( 15)=( 0.0000 0.0000 0.0000) 16 1 6 2 3 taunew( 16)=( 0.0000 0.0000 0.0000) 17 1 6 2 4 taunew( 17)=( 0.0000 0.0000 0.0000) 18 1 6 2 5 taunew( 18)=( 0.0000 0.0000 0.0000) 19 1 1 0 1 taunew( 19)=( 0.5000 0.5000 0.7070) 20 1 2 0 1 taunew( 20)=( 0.5000 0.5000 0.7070) 21 1 3 1 1 taunew( 21)=( 0.5000 0.5000 0.7070) 22 1 3 1 2 taunew( 22)=( 0.5000 0.5000 0.7070) 23 1 3 1 3 taunew( 23)=( 0.5000 0.5000 0.7070) 24 1 4 1 1 taunew( 24)=( 0.5000 0.5000 0.7070) 25 1 4 1 2 taunew( 25)=( 0.5000 0.5000 0.7070) 26 1 4 1 3 taunew( 26)=( 0.5000 0.5000 0.7070) 27 1 5 2 1 taunew( 27)=( 0.5000 0.5000 0.7070) 28 1 5 2 2 taunew( 28)=( 0.5000 0.5000 0.7070) 29 1 5 2 3 taunew( 29)=( 0.5000 0.5000 0.7070) 30 1 5 2 4 taunew( 30)=( 0.5000 0.5000 0.7070) 31 1 5 2 5 taunew( 31)=( 0.5000 0.5000 0.7070) 32 1 6 2 1 taunew( 32)=( 0.5000 0.5000 0.7070) 33 1 6 2 2 taunew( 33)=( 0.5000 0.5000 0.7070) 34 1 6 2 3 taunew( 34)=( 0.5000 0.5000 0.7070) 35 1 6 2 4 taunew( 35)=( 0.5000 0.5000 0.7070) 36 1 6 2 5 taunew( 36)=( 0.5000 0.5000 0.7070) 37 1 1 0 1 taunew( 37)=( 0.0000 0.0000 1.4140) 38 1 2 0 1 taunew( 38)=( 0.0000 0.0000 1.4140) 39 1 3 1 1 taunew( 39)=( 0.0000 0.0000 1.4140) 40 1 3 1 2 taunew( 40)=( 0.0000 0.0000 1.4140) 41 1 3 1 3 taunew( 41)=( 0.0000 0.0000 1.4140) 42 1 4 1 1 taunew( 42)=( 0.0000 0.0000 1.4140) 43 1 4 1 2 taunew( 43)=( 0.0000 0.0000 1.4140) 44 1 4 1 3 taunew( 44)=( 0.0000 0.0000 1.4140) 45 1 5 2 1 taunew( 45)=( 0.0000 0.0000 1.4140) 46 1 5 2 2 taunew( 46)=( 0.0000 0.0000 1.4140) 47 1 5 2 3 taunew( 47)=( 0.0000 0.0000 1.4140) 48 1 5 2 4 taunew( 48)=( 0.0000 0.0000 1.4140) 49 1 5 2 5 taunew( 49)=( 0.0000 0.0000 1.4140) 50 1 6 2 1 taunew( 50)=( 0.0000 0.0000 1.4140) 51 1 6 2 2 taunew( 51)=( 0.0000 0.0000 1.4140) 52 1 6 2 3 taunew( 52)=( 0.0000 0.0000 1.4140) 53 1 6 2 4 taunew( 53)=( 0.0000 0.0000 1.4140) 54 1 6 2 5 taunew( 54)=( 0.0000 0.0000 1.4140) k slab z(k) z(k+1) crossing(iorb=1,norb) 1 0.0000 0.0589 0.0589 111111111111111111000000000000000000000000000000000000 2 0.0589 0.1178 0.0589 111111111111111111111111111111111111000000000000000000 3 0.1178 0.1767 0.0589 111111111111111111111111111111111111000000000000000000 4 0.1767 0.2357 0.0589 111111111111111111111111111111111111000000000000000000 5 0.2357 0.2946 0.0589 111111111111111111111111111111111111000000000000000000 6 0.2946 0.3535 0.0589 111111111111111111111111111111111111000000000000000000 7 0.3535 0.4124 0.0589 111111111111111111111111111111111111000000000000000000 8 0.4124 0.4713 0.0589 111111111111111111111111111111111111000000000000000000 9 0.4713 0.5302 0.0589 111111111111111111111111111111111111000000000000000000 10 0.5302 0.5892 0.0589 111111111111111111111111111111111111000000000000000000 11 0.5892 0.6481 0.0589 111111111111111111111111111111111111000000000000000000 12 0.6481 0.7070 0.0589 000000000000000000111111111111111111000000000000000000 13 0.7070 0.7659 0.0589 000000000000000000111111111111111111000000000000000000 14 0.7659 0.8248 0.0589 000000000000000000111111111111111111111111111111111111 15 0.8248 0.8838 0.0589 000000000000000000111111111111111111111111111111111111 16 0.8838 0.9427 0.0589 000000000000000000111111111111111111111111111111111111 17 0.9427 1.0016 0.0589 000000000000000000111111111111111111111111111111111111 18 1.0016 1.0605 0.0589 000000000000000000111111111111111111111111111111111111 19 1.0605 1.1194 0.0589 000000000000000000111111111111111111111111111111111111 20 1.1194 1.1783 0.0589 000000000000000000111111111111111111111111111111111111 21 1.1783 1.2372 0.0589 000000000000000000111111111111111111111111111111111111 22 1.2372 1.2962 0.0589 000000000000000000111111111111111111111111111111111111 23 1.2962 1.3551 0.0589 000000000000000000111111111111111111111111111111111111 24 1.3551 1.4140 0.0589 000000000000000000000000000000000000111111111111111111 k( 1) = ( 0.0000000 0.0000000), wk = 1.0000000 ngper, shell number = 45 9 ngper, n2d = 45 34 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1758931 0.0000000 1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1758931 0.0000000 1.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1903496 0.0000000 0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1903496 0.0000000 0.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2048849 0.0000000 0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2048849 0.0000000 0.6000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0511158 0.0000000 0.4000000 -0.0511158 0.0000000 0.4000000 -0.2196327 0.0000000 0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0511158 0.0000000 0.4000000 0.0511158 0.0000000 0.4000000 0.2196327 0.0000000 0.4000000 Nchannels of the left tip = 3 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1686686 0.0000000 0.2000000 -0.1686686 0.0000000 0.2000000 -0.2347370 0.0000000 0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1686686 0.0000000 0.2000000 0.1686686 0.0000000 0.2000000 0.2347370 0.0000000 0.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2388525 0.0000000 0.0000000 -0.2388525 0.0000000 0.0000000 -0.2503674 0.0000000 0.0000000 -0.2860453 0.0000000 0.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2388525 0.0000000 0.0000000 0.2388525 0.0000000 0.0000000 0.2503674 0.0000000 0.0000000 0.2860453 0.0000000 0.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2667416 0.0000000 -0.2000000 -0.2981377 0.0000000 -0.2000000 -0.2981377 0.0000000 -0.2000000 -0.4501801 0.0000000 -0.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2667416 0.0000000 -0.2000000 0.2981377 0.0000000 -0.2000000 0.2981377 0.0000000 -0.2000000 0.4501801 0.0000000 -0.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2841604 0.0000000 -0.4000000 -0.3529412 0.0000000 -0.4000000 -0.3529412 0.0000000 -0.4000000 0.3969499 0.0000000 -0.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2841604 0.0000000 -0.4000000 0.3529412 0.0000000 -0.4000000 0.3529412 0.0000000 -0.4000000 -0.3969499 0.0000000 -0.4000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2042996 0.0000000 -0.6000000 -0.3030771 0.0000000 -0.6000000 -0.4060994 0.0000000 -0.6000000 -0.4060994 0.0000000 -0.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2042996 0.0000000 -0.6000000 0.3030771 0.0000000 -0.6000000 0.4060994 0.0000000 -0.6000000 0.4060994 0.0000000 -0.6000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1626876 0.0000000 -0.8000000 -0.3242436 0.0000000 -0.8000000 -0.4594399 0.0000000 -0.8000000 -0.4594399 0.0000000 -0.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1626876 0.0000000 -0.8000000 0.3242436 0.0000000 -0.8000000 0.4594399 0.0000000 -0.8000000 0.4594399 0.0000000 -0.8000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2630352 0.0000000 -1.0000000 -0.3490934 0.0000000 -1.0000000 0.4855126 0.0000000 -1.0000000 0.4855126 0.0000000 -1.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2630352 0.0000000 -1.0000000 0.3490934 0.0000000 -1.0000000 -0.4855126 0.0000000 -1.0000000 -0.4855126 0.0000000 -1.0000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3471796 0.0000000 -1.2000000 -0.3810826 0.0000000 -1.2000000 0.4268150 0.0000000 -1.2000000 0.4268150 0.0000000 -1.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3471796 0.0000000 -1.2000000 0.3810826 0.0000000 -1.2000000 -0.4268150 0.0000000 -1.2000000 -0.4268150 0.0000000 -1.2000000 Nchannels of the left tip = 4 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3619115 0.0000000 -1.4000000 0.3619115 0.0000000 -1.4000000 -0.4356520 0.0000000 -1.4000000 -0.4437524 0.0000000 -1.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3619115 0.0000000 -1.4000000 -0.3619115 0.0000000 -1.4000000 0.4356520 0.0000000 -1.4000000 0.4437524 0.0000000 -1.4000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2857157 0.0000000 -1.6000000 0.2857157 0.0000000 -1.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2857157 0.0000000 -1.6000000 -0.2857157 0.0000000 -1.6000000 Nchannels of the left tip = 2 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1837230 0.0000000 -1.8000000 0.1837230 0.0000000 -1.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1837230 0.0000000 -1.8000000 -0.1837230 0.0000000 -1.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.1428707 0.0000000 -2.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.1428707 0.0000000 -2.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2398660 0.0000000 -2.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2398660 0.0000000 -2.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3130270 0.0000000 -2.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3130270 0.0000000 -2.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3774019 0.0000000 -2.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3774019 0.0000000 -2.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4379434 0.0000000 -2.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4379434 0.0000000 -2.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4973939 0.0000000 -3.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4973939 0.0000000 -3.0000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.4420931 0.0000000 -3.2000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.4420931 0.0000000 -3.2000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3780878 0.0000000 -3.4000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3780878 0.0000000 -3.4000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.3068620 0.0000000 -3.6000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.3068620 0.0000000 -3.6000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2200080 0.0000000 -3.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2200080 0.0000000 -3.8000000 Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.0718578 0.0000000 -4.0000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.0718578 0.0000000 -4.0000000 Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 0 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) Nchannels of the left tip = 1 Right moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) -0.2223473 0.0000000 -4.8000000 Left moving states: k1(2pi/a) k2(2pi/a) E-Ef (eV) 0.2223474 0.0000000 -4.8000000 PWCOND : 29.97s CPU time, 30.15s wall time init : 2.00s CPU poten : 0.00s CPU local : 0.11s CPU scatter_forw : 23.77s CPU ( 30 calls, 0.792 s avg) compbs : 4.08s CPU ( 30 calls, 0.136 s avg) compbs_2 : 3.40s CPU ( 30 calls, 0.113 s avg)